print_energy.irp.f

configure

@@ -1,4 +1,4 @@
-#!/bin/bash 
+#!/bin/bash
 #
 # Quantum Package configuration script
 #
@@ -45,7 +45,7 @@ Usage:
 
 Options:
   -c, --config=<file>      Define a COMPILATION configuration file,
-                           in "${QP_ROOT}/config/". 
+                           in "${QP_ROOT}/config/".
   -h, --help               Print the HELP message
   -i, --install=<package>  INSTALL <package>. Use at your OWN RISK:
                            no support will be provided for the installation of
@@ -73,7 +73,7 @@ function execute () {
     while read -r line; do
       echo "  " $line
       _command+="${line} ;"
-    done 
+    done
     sleep 1
     echo ""
     printf "\e[0;94m"
@@ -87,7 +87,7 @@ OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving geto
 
 while true ; do
     case "$1" in
-        -c|--config) 
+        -c|--config)
             case "$2" in
                 "") help ; break;;
                 *) if [[ -f $2 ]] ; then
@@ -96,15 +96,15 @@ while true ; do
                       error "error: configuration file $2 not found."
                       exit 1
                    fi
-            esac 
+            esac
             shift 2;;
         -i|--install)
             case "$2" in
                 "") help ; break;;
                 *) PACKAGES="${PACKAGE} $2"
-            esac 
+            esac
             shift 2;;
-        -h|-help|--help) 
+        -h|-help|--help)
             help
             exit 0;;
         --) shift ; break ;;
@@ -183,7 +183,7 @@ EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
 if [[ ${EZFIO} = $(not_found) ]] ; then
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file ${EZFIO_TGZ} 
+              tar --gunzip --extract --file ${EZFIO_TGZ}
               rm -rf ezfio
               mv EZFIO ezfio
 EOF
@@ -237,7 +237,7 @@ EOF
               ./configure --prefix=$QP_ROOT && make -j 8
               make install
 EOF
-    
+
     elif [[ ${PACKAGE} = libcap ]] ; then
 
             download ${LIBCAP_URL} "${QP_ROOT}"/external/libcap.tar.gz
@@ -272,7 +272,7 @@ EOF
               cd irpf90-*
               make
 EOF
-    
+
 
     elif [[ ${PACKAGE} = zeromq ]] ; then
 
@@ -303,7 +303,7 @@ EOF
               cp f77_zmq_free.h "\${QP_ROOT}"/include
 EOF
 
-    
+
     elif [[ ${PACKAGE} = ocaml ]] ; then
 
             download ${OCAML_URL} "${QP_ROOT}"/external/opam_installer.sh
@@ -316,7 +316,7 @@ EOF
                         rm -rf ${HOME}/.opam
                 fi
                 export OPAMROOT=${HOME}/.opam
-                cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup 
+                cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
 ${QP_ROOT}/bin
 
 
@@ -336,13 +336,13 @@ EOF
                 # Conventional commands
                 execute << EOF
                   chmod +x "${QP_ROOT}"/external/opam_installer.sh
-                  "${QP_ROOT}"/external/opam_installer.sh --no-backup 
+                  "${QP_ROOT}"/external/opam_installer.sh --no-backup
 EOF
                 execute << EOF
                   rm --force ${QP_ROOT}/bin/opam
                   export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
                   echo ${QP_ROOT}/bin \
-                  | sh ${QP_ROOT}/external/opam_installer.sh 
+                  | sh ${QP_ROOT}/external/opam_installer.sh
 EOF
                 rm ${QP_ROOT}/external/opam_installer.sh
 #                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
@@ -355,7 +355,7 @@ EOF
 EOF
             fi
 
-            
+
     elif [[ ${PACKAGE} = bse ]] ; then
 
             download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
@@ -376,13 +376,13 @@ EOF
               make && make install
 EOF
 
-            
+
     elif [[ ${PACKAGE} = docopt ]] ; then
 
             download ${DOCOPT_URL} "${QP_ROOT}"/external/docopt.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file docopt.tar.gz 
+              tar --gunzip --extract --file docopt.tar.gz
               mv docopt-*/docopt.py "\${QP_ROOT}/external/Python"
               rm --recursive --force -- docopt-*/ docopt.tar.gz
 EOF
@@ -393,7 +393,7 @@ EOF
             download ${RESULTS_URL} "${QP_ROOT}"/external/resultsFile.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file resultsFile.tar.gz 
+              tar --gunzip --extract --file resultsFile.tar.gz
               mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
               rm --recursive --force resultsFile-* resultsFile.tar.gz
 EOF
@@ -403,7 +403,7 @@ EOF
             download ${BATS_URL} "${QP_ROOT}"/external/bats.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar -zxf bats.tar.gz 
+              tar -zxf bats.tar.gz
               ( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT})
               rm --recursive --force -- bats-core-1.1.0 \  "\${QP_ROOT}"/external/bats.tar.gz
 EOF
@@ -515,15 +515,15 @@ fi
 
 if [[ -f ${QP_ROOT}/build.ninja ]] ; then
   [[ -z ${TRAVIS} ]] && echo "You can now run ./bin/qpsh to enter in the QP shell mode :)"
-else 
+else
       echo ""
       echo "${QP_ROOT}/build.ninja does not exist,"
       echo "you need to specify the COMPILATION configuration file."
-      echo "See  ./configure --help  for more details." 
+      echo "See  ./configure --help  for more details."
       echo ""
 fi
 
 exit 0
-    
+
 
 

src/tools/print_energy.irp.f

@@ -0,0 +1,34 @@
+program print_wf
+ implicit none
+ BEGIN_DOC
+ ! Prints the energy of the wave function stored in the |EZFIO| directory.
+ END_DOC
+
+ ! this has to be done in order to be sure that N_det, psi_det and
+ ! psi_coef_sorted are the wave function stored in the |EZFIO| directory.
+ read_wf = .True.
+ touch read_wf
+ call run
+end
+
+subroutine run
+ implicit none
+ integer :: i
+ double precision :: i_H_psi_array(N_states)
+ double precision :: E(N_states)
+ double precision :: norm(N_states)
+
+ E(:) = nuclear_repulsion
+ norm(:) = 0.d0
+ do i=1,N_det
+  call i_H_psi(psi_det(1,1,i), psi_det, psi_coef, N_int, N_det, &
+               size(psi_coef,1), N_states, i_H_psi_array)
+  norm(:) += psi_coef(i,:)**2
+  E(:) += i_H_psi_array(:) * psi_coef(i,:)
+ enddo
+
+ print *, 'Energy:'
+ do i=1,N_states
+   print *, E(i)/norm(i)
+ enddo
+end